Running NWChem


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bse.pnl.gov replaced by www.basissetexchange.org. BSE forum closed
 0 9997 Jun 7th 4:53 pm
Edoapra
Locked Sticky: NWChem 7.0.0 available for dowload
 0 12336 Dec 14th 2:51 pm
Edoapra

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Thread Title Replies Views Last Action
NWCHEM 6.8.1 Windows 10 -- Missing DPLOT??
 1 414 Feb 4th 11:03 am
Edoapra
Constrain unit cell angle during optimization?
 0 335 Feb 1st 5:52 am
Mdsimulationgroup
IPCCSD
 8 934 Jan 29th 6:18 pm
Xiongyan21
Planewave Band Calculation Density of States - what are the columns?
 0 312 Jan 29th 12:22 pm
Mdsimulationgroup
NWPW - Cutoff doubles during SCF
 0 364 Jan 24th 6:46 am
Mdsimulationgroup
Parallelization causes a steep increase in user time
 0 317 Jan 19th 3:07 am
Yurivict
CCSDT calculation of F2 at twice equilibrium distance cannot converge
 4 656 Jan 18th 8:53 am
Xiongyan21
M06-L with Grimme DFT-D3 in NWPW?
 0 321 Jan 18th 7:23 am
Mdsimulationgroup
Excited State Properties?
 0 340 Jan 14th 9:53 am
Dblinger
NWchem running but not writing in output file
 0 360 Jan 14th 2:11 am
Dkumar.rav
How to generate an output file during a parallel run on MAC OS X
 3 2309 Jan 14th 1:47 am
Dkumar.rav
run ccsdt error
 7 893 Jan 13th 10:05 pm
Xiongyan21
*
 4 736 Jan 12th 7:13 am
Xiongyan21
Get error: Last System Error Message from Task 0:: No such file or directory
 11 396 Jan 11th 3:43 pm
Edoapra
Which keyword let qmmm_freq.nw restart?
 2 451 Jan 8th 11:14 am
Edoapra
movecs_write: ma failed error when doing TDDFT
 1 493 Jan 3rd 12:40 pm
Sean
DFT Energy failure during calculation
 4 1799 Dec 28th 9:27 am
Sean
Diatomic system energy calculation
 1 449 Dec 26th 5:38 am
Sean
CCSD(T) Opt stops at Step 0
 1 389 Dec 18th 1:12 pm
Mdsimulationgroup
HF SCF Oscillating and Failling
 1 331 Dec 18th 12:20 pm
Mdsimulationgroup
Parallelization and Hardware
 0 374 Dec 13th 5:26 pm
Anthozep
TDDFT Error with "xc new m06-2x"
 3 497 Dec 11th 10:58 am
Edoapra
Output file is not generated along the run
 0 310 Dec 11th 3:29 am
Juno
bug on geometry adjust: cannot set symmetry or disable autorecognition
 0 371 Dec 7th 1:57 pm
Fulvio.ciriaco
RT-TDDFT Molecular Orientation
 1 458 Dec 7th 12:22 pm
Sean

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